2-{6-amino-8-[(E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 193691
• 分子式: C19H23N7O6
• 平均质量: 445.42922
• 单一同位素质量: 445.17098149
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(cc1)OC)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(c(c2)OC)OC)nc2c1ncnc2N
• InChI: InChI=1S/C19H23N7O6/c1-30-10-4-3-9(5-11(10)31-2)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(29)14(28)12(7-27)32-18/h3-6,8,12,14-15,18,27-29H,7H2,1-2H3,(H,24,25)(H2,20,21,22)/b23-6+
• InChIKey: VXUKDVBPBWVORY-TXNBCWFRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-8-[(E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-{6-amino-8-[(E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164249601
• PubChem CID: 9653008

理论计算性质

• Acid pKa: 12.449569
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -0.11472829
• LogD (pH = 7.4): 0.078761
• Log P: 0.10531054
• 摩尔折射率: 113.917 cm^3
• 极化性: 42.851147 Å^3
• 极化表面积: 182.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds